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[ CAS No. 135-51-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 135-51-3
Chemical Structure| 135-51-3
Structure of 135-51-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 135-51-3 ]

CAS No. :135-51-3 MDL No. :MFCD00065915
Formula : C10H6Na2O7S2 Boiling Point : -
Linear Structure Formula :- InChI Key :VNEBWJSWMVTSHK-UHFFFAOYSA-L
M.W : 348.26 Pubchem ID :8673
Synonyms :

Calculated chemistry of [ 135-51-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.99
TPSA : 151.39 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : -24.8
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : -0.83
Consensus Log Po/w : -4.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.603 mg/ml ; 0.00173 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.083 mg/ml ; 0.000238 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.19
Solubility : 2.27 mg/ml ; 0.00652 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.28

Safety of [ 135-51-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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